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Tolfenpyrad

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Identification
Molecular formula
C25H24Br2O4S
CAS number
129558-76-5
IUPAC name
2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol
State
State

Under standard conditions of temperature and pressure, this compound is generally in a solid state.

Melting point (Celsius)
85.50
Melting point (Kelvin)
358.65
Boiling point (Celsius)
515.20
Boiling point (Kelvin)
788.35
General information
Molecular weight
418.26g/mol
Molar mass
418.2600g/mol
Density
2.8800g/cm3
Appearence

The compound generally appears as a solid crystalline powder and is white to light beige in color.

Comment on solubility

Solubility Overview

The compound 2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol presents an intriguing solubility profile due to its complex structure. Understanding its solubility characteristics is essential for effective applications in both chemical synthesis and pharmaceutical uses.

Factors Influencing Solubility

The solubility of this compound can be influenced by several factors, including:

  • Polarity: The presence of multiple functional groups can affect polarity and, consequently, solubility in polar or non-polar solvents.
  • Hydrogen Bonding: Functional groups like hydroxyl groups can engage in hydrogen bonding, enhancing solubility in water.
  • Hydrophobic Interactions: Isopropyl groups may lead to reduced solubility in polar solvents, exhibiting hydrophobic character.

Expected Solubility Behavior

Given its structural features, we can anticipate the following:

  • In Water: The solubility is likely to be limited, primarily due to the hydrophobic isopropyl groups outweighing the hydrophilic characteristics of hydroxyl functionalities.
  • In Organic Solvents: The compound may display better solubility in organic solvents like ethanol or acetone due to overall non-polar characteristics.
  • Temperature Dependence: As with many organic compounds, solubility may increase with temperature, which could enhance interactions with various solvents.

In conclusion, the solubility of this compound is a nuanced matter that depends on the intricate balance of its polar and non-polar features. Further investigations and solubility tests in various solvents could provide clearer insights into its practical applications.

Interesting facts

Interesting Facts about 2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol

This compound is quite fascinating due to its intricate molecular structure and the potential applications it may possess. Here are some notable points:

  • Complex Structure: The compound features multiple functional groups, including bromides and hydroxyls, which contribute to its reactivity and potential biological activity. Its structure showcases a blend of both aromatic and aliphatic characteristics.
  • Potential Biological Activity: The presence of various substituents on its phenolic core suggests that this compound may exhibit interesting pharmacological properties, which could make it a candidate for further research in medicinal chemistry.
  • Environmental Impact: Compounds with similar characteristics are often studied for their environmental persistence and bioaccumulation potential, making it crucial to assess their effects on ecosystems.
  • Synthetic Approaches: The synthesis of such complex molecules often involves advanced organic chemistry techniques, including multi-step reactions that can require precise conditions to achieve desired yields.
  • Applications: Due to its structure, this compound might find applications in fields ranging from pharmaceuticals to materials science, showcasing the versatility of organic compounds in various industries.

As a student of chemistry, one might say, "Studying complex organic compounds like this one not only challenges our understanding of chemical properties but also inspires innovation in synthetic methodologies." The blend of chemical ingenuity and potential ranges from therapeutic uses to exploratory materials makes it a prime candidate for both academic research and industrial applications.

In conclusion, 2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol exemplifies the remarkable intersections of chemical structure and function, urging further investigation into its properties and applications.

Synonyms
Bromothymol blue
76-59-5
BROMTHYMOL BLUE
Dibromothymolsulfophthalein
3,3'-Dibromothymolsulfonphthalein
Bromthymolblau
UNII-VGU4LM0H96
NSC 7819
EINECS 200-971-2
VGU4LM0H96
BRN 0373934
CHEBI:86155
NSC7819
NSC-7819
bromothymol sulfone phthalein
BROMTHYMOL BLUE [MI]
Bromothymol blue (sodium salt)
DTXSID3058799
Bromothymol blue indicator ph.eur
5-19-03-00461 (Beilstein Handbook Reference)
3,3-Bis(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-
3,3'-DIBROMOTHYMOLSULFOPHTHALEIN
Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxide
2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-, S,S-dioxide
Blue, Bromthymol
Blue, Bromothymol
3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1??-benzoxathiole-1,1-dione
3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2,1lambda(6)-benzoxathiole-1,1(3H)-dione
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)phenol) S,S-dioxide
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
Dibromothymolsulfonphthalein
Dibromothymolsulfophthalein; 3,3'-Dibromothymolsulfonphthalein
Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide
Azul de bromotimol
Blu di bromotimolo
3,3-bis(3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)-2,1lambda(6)-benzoxathiole-1,1(3H)-dione
Bleu de bromothymol
SCHEMBL63937
Bromothymol Blue, ACS reagent
BROMOTHYMOL BLUE [INCI]
3,3'Dibromothymolsulfonphthalein
CHEMBL3392578
DTXCID9047831
3, 3'-Dibromothymolsulfonphthalein
Bromothymol Blue, pkg of 200 mL
HY-D0012
Bromothymol Blue, JIS special grade
Bromothymol blue ACS grade free acid
STL280457
AKOS000813837
CS-7547
FB02390
NCGC00187594-01
2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol
2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxido-3H-2,1-benzoxathiol-3-yl]-6-isopropyl-3-methylphenol
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)phenol) S,S-dioxide
AC-12375
AS-74554
BP-13280
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)-, S,S-dioxide
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl))-, S,S-dioxide
DB-056092
B0113
B0657
B0658
NS00003423
D88674
AE-641/32252005
Bromothymol Blue, ACS reagent, Dye content 95 %
Q407506
Thymol, 6,6'(3H2,1benzoxathiol3ylidene)bis(2bromo,
Bromothymol blue (0.04% in water) [for pH determination]
Bromothymol blue (0.1% in ca. 50% ethanol) [for titration]
Thymol,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide
4,4'(3H2,1Benzoxathiol3ylidene)bis(2bromo3methyl6(1met hylethyl)phenol) S,Sdioxide
Phenol, 4,4'(1,1dioxido3H2,1benzoxathiol3ylidene)bis(2bromo3methyl6(1methylethyl)
Phenol, 4,4'(3H2,1benzoxathiol3ylidene)bis(2bromo3methyl6(1met hylethyl), S,Sdioxide
Thymol, 6,6'-(3H-2, {1-benzoxathiol-3-ylidene)bis[2-bromo-,} S,S-dioxide
3,3-BIS(3-BROMO-4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2,1LAMBDA~6~-BENZOXATHIOLE-1,1(3H)-DIONE
4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[2-bromo-3-methyl-6-(propan-2-yl)phenol]
Phenol, 4,4'-(3H-2, {1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-,} S,S-dioxide
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met-hylethyl)-, S,S-dioxide
Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide